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Fluorine in PDB 3kwj: Strucutre of Human Dpp-IV with (2S,3S,11BS)-3-(3-Fluoromethyl-Phenyl)- 9,10-Dimethoxy-1,3,4,6,7,11B-Hexahydro-2H-Pyrido[2,1-A]Isoquinolin-2- Ylamine

Enzymatic activity of Strucutre of Human Dpp-IV with (2S,3S,11BS)-3-(3-Fluoromethyl-Phenyl)- 9,10-Dimethoxy-1,3,4,6,7,11B-Hexahydro-2H-Pyrido[2,1-A]Isoquinolin-2- Ylamine

All present enzymatic activity of Strucutre of Human Dpp-IV with (2S,3S,11BS)-3-(3-Fluoromethyl-Phenyl)- 9,10-Dimethoxy-1,3,4,6,7,11B-Hexahydro-2H-Pyrido[2,1-A]Isoquinolin-2- Ylamine:
3.4.14.5;

Protein crystallography data

The structure of Strucutre of Human Dpp-IV with (2S,3S,11BS)-3-(3-Fluoromethyl-Phenyl)- 9,10-Dimethoxy-1,3,4,6,7,11B-Hexahydro-2H-Pyrido[2,1-A]Isoquinolin-2- Ylamine, PDB code: 3kwj was solved by M.Hennig, M.Stihle, R.Thoma, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 15.00 / 2.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 65.199, 68.957, 421.562, 90.00, 90.00, 90.00
R / Rfree (%) 23.2 / 27.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Strucutre of Human Dpp-IV with (2S,3S,11BS)-3-(3-Fluoromethyl-Phenyl)- 9,10-Dimethoxy-1,3,4,6,7,11B-Hexahydro-2H-Pyrido[2,1-A]Isoquinolin-2- Ylamine (pdb code 3kwj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Strucutre of Human Dpp-IV with (2S,3S,11BS)-3-(3-Fluoromethyl-Phenyl)- 9,10-Dimethoxy-1,3,4,6,7,11B-Hexahydro-2H-Pyrido[2,1-A]Isoquinolin-2- Ylamine, PDB code: 3kwj:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3kwj

Go back to Fluorine Binding Sites List in 3kwj
Fluorine binding site 1 out of 2 in the Strucutre of Human Dpp-IV with (2S,3S,11BS)-3-(3-Fluoromethyl-Phenyl)- 9,10-Dimethoxy-1,3,4,6,7,11B-Hexahydro-2H-Pyrido[2,1-A]Isoquinolin-2- Ylamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Strucutre of Human Dpp-IV with (2S,3S,11BS)-3-(3-Fluoromethyl-Phenyl)- 9,10-Dimethoxy-1,3,4,6,7,11B-Hexahydro-2H-Pyrido[2,1-A]Isoquinolin-2- Ylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:45.4
occ:1.00
 F21 A:23Q1 0.0 45.4 1.0
C24 A:23Q1 1.4 40.9 1.0
C18 A:23Q1 2.4 38.0 1.0
C25 A:23Q1 3.0 36.3 1.0
CD2 A:TYR631 3.2 39.9 1.0
N A:TYR631 3.3 43.0 1.0
CA A:TYR631 3.3 42.4 1.0
C15 A:23Q1 3.4 37.4 1.0
CB A:TYR631 3.4 41.9 1.0
CG2 A:VAL656 3.4 36.2 1.0
CG A:TYR631 3.7 41.0 1.0
CH2 A:TRP659 3.8 35.0 1.0
C A:SER630 4.1 43.4 1.0
CZ3 A:TRP659 4.1 34.7 1.0
CB A:VAL656 4.2 37.0 1.0
CE2 A:TYR631 4.2 37.6 1.0
C23 A:23Q1 4.3 35.7 1.0
OH A:TYR666 4.4 42.2 1.0
C10 A:23Q1 4.6 37.6 1.0
O A:SER630 4.6 43.2 1.0
CZ A:TYR666 4.6 41.8 1.0
OG A:SER630 4.6 46.4 1.0
CE1 A:TYR666 4.6 40.7 1.0
C A:TYR631 4.7 42.5 1.0
CZ2 A:TRP659 4.9 35.8 1.0
CA A:SER630 4.9 43.9 1.0
CB A:SER630 4.9 44.1 1.0
C22 A:23Q1 4.9 36.6 1.0
CD1 A:TYR631 5.0 38.0 1.0

Fluorine binding site 2 out of 2 in 3kwj

Go back to Fluorine Binding Sites List in 3kwj
Fluorine binding site 2 out of 2 in the Strucutre of Human Dpp-IV with (2S,3S,11BS)-3-(3-Fluoromethyl-Phenyl)- 9,10-Dimethoxy-1,3,4,6,7,11B-Hexahydro-2H-Pyrido[2,1-A]Isoquinolin-2- Ylamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Strucutre of Human Dpp-IV with (2S,3S,11BS)-3-(3-Fluoromethyl-Phenyl)- 9,10-Dimethoxy-1,3,4,6,7,11B-Hexahydro-2H-Pyrido[2,1-A]Isoquinolin-2- Ylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:38.1
occ:1.00
 F21 B:23Q1 0.0 38.1 1.0
C24 B:23Q1 1.4 35.6 1.0
C18 B:23Q1 2.4 31.7 1.0
C25 B:23Q1 3.1 29.8 1.0
CD2 B:TYR631 3.1 36.1 1.0
CB B:TYR631 3.2 37.3 1.0
CA B:TYR631 3.3 37.1 1.0
N B:TYR631 3.3 37.5 1.0
C15 B:23Q1 3.4 29.5 1.0
CG B:TYR631 3.6 36.2 1.0
CH2 B:TRP659 3.9 35.2 1.0
CG2 B:VAL656 4.0 37.6 1.0
OG B:SER630 4.1 40.3 1.0
C B:SER630 4.2 38.2 1.0
CE2 B:TYR631 4.2 34.8 1.0
OH B:TYR666 4.3 37.9 1.0
C23 B:23Q1 4.3 28.6 1.0
CZ3 B:TRP659 4.4 34.0 1.0
CE1 B:TYR666 4.5 32.6 1.0
C10 B:23Q1 4.6 29.0 1.0
CZ B:TYR666 4.6 34.3 1.0
CB B:VAL656 4.6 37.3 1.0
O B:SER630 4.7 38.1 1.0
OH B:TYR547 4.8 41.1 1.0
C B:TYR631 4.8 36.9 1.0
CB B:SER630 4.9 38.9 1.0
CD1 B:TYR631 4.9 34.8 1.0
CZ2 B:TRP659 4.9 36.3 1.0
C22 B:23Q1 4.9 29.4 1.0
CA B:SER630 5.0 38.6 1.0

Reference:

M.Boehringer, H.Fischer, M.Hennig, D.Hunziker, J.Huwyler, B.Kuhn, B.M.Loeffler, T.Luebbers, P.Mattei, R.Narquizian, E.Sebokova, U.Sprecher, H.P.Wessel. Aryl- and Heteroaryl-Substituted Aminobenzo[A]Quinolizines As Dipeptidyl Peptidase IV Inhibitors. Bioorg.Med.Chem.Lett. V. 20 1106 2010.
ISSN: ISSN 0960-894X
PubMed: 20031408
DOI: 10.1016/J.BMCL.2009.12.025
Page generated: Wed Jul 31 20:19:33 2024

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